Receptor
PDB id Resolution Class Description Source Keywords
4TW3 1.6 Å EC: 4.1.99.5 INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE CRYSTAL S OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING OXYGENASE WITH SUBB OUND PROCHLOROCOCCUS MARINUS NON-HEME DI-IRON PROTEIN HYDROCARBON PRODUCTION ALPHA-HELIOXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE STRUCTURE OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING WITH SUBSTRATE BOUND. ACS CHEM.BIOL. 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FE A:301;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
STE A:303;
Valid;
none;
submit data
284.477 C18 H36 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PGK 2.17 Å EC: 4.1.99.5 INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE CRYSTAL S OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING OXYGENASE WITH SUBB OUND PROCHLOROCOCCUS MARINUS NON-HEME DI-IRON PROTEIN HYDROCARBON PRODUCTION ALPHA-HELIOXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE STRUCTURE OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING WITH SUBSTRATE BOUND. ACS CHEM.BIOL. V. 9 2584 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
9 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
10 4QUW - PL3 C16 H34 O CCCCCCCCCC....
11 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
12 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
13 5K52 - OCD C18 H36 O CCCCCCCCCC....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
9 5K53 - STE C18 H36 O2 CCCCCCCCCC....
10 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
11 4QUW - PL3 C16 H34 O CCCCCCCCCC....
12 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
13 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
14 5K52 - OCD C18 H36 O CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: STE; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PGK; Ligand: Y69; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 4pgk.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FS0 5JC 0.04163 0.40821 2.36967
2 1WS1 BB2 0.01073 0.42401 2.86885
3 2NPA MMB 0.01759 0.40151 3.27869
4 5DCH 1YO 0.007734 0.45575 4.16667
5 1G27 BB1 0.008948 0.421 4.16667
6 4DK7 0KS 0.005808 0.42978 4.91803
7 1TV5 N8E 0.0002167 0.55117 5.32787
8 5LX9 OLB 0.01104 0.42702 5.7377
9 3PF7 MLA 0.0002547 0.44283 6.55738
10 1XVB BHL 0.00005505 0.44959 7.37705
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